3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride

C7H13ClN2 — CID 69178811

IUPAC3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride
SMILESCC(C)c1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C7H12N2.ClH/c1-6(2)7-8-4-5-9(7)3;/h4-6H,1-3H3;1H
InChIKeyQMESITGNMJBJKA-UHFFFAOYSA-N
MW160.65 g/mol
LogP-2.03
Rot. Bonds1

About 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride

3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride (PubChem CID 69178811) has the molecular formula C7H13ClN2 and a molecular weight of 160.65 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride
PubChem CID69178811
Molecular FormulaC7H13ClN2
Molecular Weight160.65 g/mol
Exact Mass160.08
IUPAC Name3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride
SMILESCC(C)c1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C7H12N2.ClH/c1-6(2)7-8-4-5-9(7)3;/h4-6H,1-3H3;1H
InChIKeyQMESITGNMJBJKA-UHFFFAOYSA-N
XLogP-2.03
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.65
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride?
The IUPAC name of 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride (CID 69178811) is 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride is CC(C)c1[nH]cc[n+]1C.[Cl-].
What is the InChIKey of 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride?
The InChIKey is QMESITGNMJBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.ClH/c1-6(2)7-8-4-5-9(7)3;/h4-6H,1-3H3;1H.
What are the key properties of 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride?
3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride has a molecular weight of 160.65 g/mol, XLogP of -2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 69178811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).